4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acid

HCID 770980

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Grundinformationen

CAS: 40133-06-0
Standard-SMILES: O=C(O)c1cc2c(s1)CCC2
InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N
Summenformel: C8H8O2S
Durchschnittliche Molmasse: 168,21 g/mol
Monoisotopische Masse: 168,0245005

Namen und Bezeichner

Bevorzugter Name: 4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acid
IUPAC: 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid
Englischer Name: 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid
Summenformel: C8H8O2S
Molmasse: 168.21

Namen und Synonyme

4H,5H,6H-cyclopenta[b]thiophene-2-carboxylic acid4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acidRefChem:527214818-920-35,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid40133-06-0MFCD01860021PRL3-CNNM4 interaction-IN-1Enamine_001870SCHEMBL2954334CHEMBL2324852DTXSID30354381

Weitere Namen anzeigen

AKOS B021710BUTTPARK 146\08-20ART-CHEM-BB B021710TIMTEC-BB SBB007124PRL3-CNNM4 PPI-IN-15,6-dihydro-4H-cyclopene-2-carboxylic acid2-Carboxy-5,6-dihydro-4H-cyclopenta[b]thiophene

HMS1399E22BDBM50427206AKOS000121739FA-0897Z568223804,5,6-trihydrocyclopenta[2,1-b]thiophene-2-carboxylic acidA8734495,6-Dihydrocyclopenta[b]thiophene-2-carboxylic acid

Datenbank-Bezeichner

CAS: 40133-06-0
PubChem CID: 770980
DTXSID: DTXSID30354381
ChEMBL: CHEMBL2324852
EC Number: 818-920-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 181

Physikochemische Eigenschaften

Schmelzpunkt: 200 · 200-202
Siedepunkt: 347.7 · 347.7±42.0 °C(Predicted)
Dichte: 1.395 · 1.395±0.06 g/cm3(Predicted)
pka: 3.91 · 3.91±0.20(Predicted)
Aggregatzustand: Solid
Farbe: Off-white to yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2934999090
hazard_code: Xi
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden5,6-Dihydro-4h-cyclopenta[b]thiophene-2-carboxylic Acid is used in the preparation of thiazolyl aminocarbamates for the treatment of BAF complex-related disorders.